CID 165170383

C45H28IrN3OS — CID 165170383

IUPAC—
SMILESO=S1c2ccc[c-]c2-c2nccc3c2c1cc1c2ccccc2ccc31.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H12NOS.2C11H8N.Ir/c25-26-20-8-4-3-7-18(20)23-22-17(11-12-24-23)16-10-9-14-5-1-2-6-15(14)19(16)13-21(22)26;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-13H;2*1-6,8-9H;/q3*-1;+3
InChIKeyJESPPDWDGOJQRJ-UHFFFAOYSA-N
MW851.02 g/mol
LogP10.58
Rot. Bonds2

About CID 165170383

CID 165170383 (PubChem CID 165170383) has the molecular formula C45H28IrN3OS and a molecular weight of 851.02 g/mol.

Molecular Properties

Compound NameCID 165170383
PubChem CID165170383
Molecular FormulaC45H28IrN3OS
Molecular Weight851.02 g/mol
Exact Mass851.16
IUPAC Name—
SMILESO=S1c2ccc[c-]c2-c2nccc3c2c1cc1c2ccccc2ccc31.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H12NOS.2C11H8N.Ir/c25-26-20-8-4-3-7-18(20)23-22-17(11-12-24-23)16-10-9-14-5-1-2-6-15(14)19(16)13-21(22)26;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-13H;2*1-6,8-9H;/q3*-1;+3
InChIKeyJESPPDWDGOJQRJ-UHFFFAOYSA-N
XLogP10.58
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.02
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 165170372
CID 165170372
CID 165170330
CID 165170330
CID 165170222
CID 165170222
CID 165170354
CID 165170354
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775848
CID 165170389
CID 165170389
CID 165170192
CID 165170192
CID 158059987
CID 158059987
CID 59865388
CID 59865388
iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine
CID 161320383
CID 176881039
CID 176881039

Frequently Asked Questions

What is the IUPAC name of CID 165170383?
The IUPAC name of CID 165170383 (CID 165170383) is not available.
What is the SMILES notation for CID 165170383?
The canonical SMILES for CID 165170383 is O=S1c2ccc[c-]c2-c2nccc3c2c1cc1c2ccccc2ccc31.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 165170383?
The InChIKey is JESPPDWDGOJQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12NOS.2C11H8N.Ir/c25-26-20-8-4-3-7-18(20)23-22-17(11-12-24-23)16-10-9-14-5-1-2-6-15(14)19(16)13-21(22)26;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-13H;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of CID 165170383?
CID 165170383 has a molecular weight of 851.02 g/mol, XLogP of 10.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165170383 is sourced from PubChem (CID 165170383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).